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Congeneric ligands similar to ETS
Computationally docked structures of congeneric ligands similar to
BDBM10884
. This Compound is an exact match to PDB HET ID
ETS
in crystal structure
3FW3
, and this crystal structure was used to guide the docking calculations.
Protein
3FW3
Reference
ETS
,
BDBM10884
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM10884
3FW3-results_10884.mol2
5.0224
8500
32;43
BDBM10885
3FW3-results_10885.mol2
6.5949
3950
45
BDBM13054
3FW3-results_13054.mol2
4.5714
8500
BDBM50303030
3FW3-results_50303030.mol2
7.2687
4360
BDBM50303031
3FW3-results_50303031.mol2
7.6906
46
BDBM50303032
3FW3-results_50303032.mol2
7.0266
181
BDBM50303033
3FW3-results_50303033.mol2
7.6216
339
BDBM50303034
3FW3-results_50303034.mol2
7.9538
3905
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of ETS from the 3FW3 is used as reference for docking the others.
CSV
file for this table;
mol2
file for the ligands.
Docked with
Surflex v2710
. Full input and output files are
here
.
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